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NCID-ZINC05461925

 MMsINC code: MMs02464059
Type: Neutral
Formula: C22H26O7
SMILES:   O1C2C(c3oc(CC(C(C)=C)C(O)\C=C(\C2OC)/C1=O)c(c3)C(OC)=O)C(C)=
C
InChI:   InChI=1/C22H26O7/c1-10(2)12-8-16-13(21(24)27-6)9-17(28-16)18(11(3)4)20-19(26-5)14(7-15(12)23)22(25)29-20/h7,9,12,15,18-20,23H,1,3,8H2,2,4-6H3/b14-7+/t12-,15-,18+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=284.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.443 g/mol  logS: -4.81372  SlogP: 2.70197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264144  Sterimol/B1: 3.63002  Sterimol/B2: 4.16453  Sterimol/B3: 4.55104
  Sterimol/B4: 8.24793  Sterimol/L: 12.9095 
 
 Surface and Volume Properties
  Accessible surface: 570.322  Positive charged surface: 420.311  Negative charged surface: 150.011  Volume: 368.5
  Hydrophobic surface: 441.213  Hydrophilic surface: 129.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.